UCSF

ZINC08754389

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2007 16 Yes

Popular Name: 4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID 4-{[(CYCLOHEXYLAMINO)CARBONYL]AM…

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CAS Number: 511552-46-8

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.44 3.21 -51.5 2 5 -1 81 227.284 5 ↓

Vendor Notes

Note Type Comments Provided By
MP 153 - 155 Enamine Building Blocks
MP 153...155 Enamine Building Blocks
ALOGPS_SOLUBILITY 8.09e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HYES-2-E Epoxide Hydrolase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HYES_MOUSE P34914 Epoxide Hydratase, Mouse 1900 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

Analogs ( Draw Identity 99% 90% 80% 70% )